1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one

C21H36O — CID 91336902

IUPAC1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one
SMILESCCC1CCC2CC(CCC(=O)C3CCC3)CCC1(CC)C2
InChIInChI=1S/C21H36O/c1-3-19-10-8-17-14-16(12-13-21(19,4-2)15-17)9-11-20(22)18-6-5-7-18/h16-19H,3-15H2,1-2H3
InChIKeyOVEHDUQNYNMQDL-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.16
Rot. Bonds6

About 1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one

1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one (PubChem CID 91336902) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one.

Molecular Properties

Compound Name1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one
PubChem CID91336902
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one
SMILESCCC1CCC2CC(CCC(=O)C3CCC3)CCC1(CC)C2
InChIInChI=1S/C21H36O/c1-3-19-10-8-17-14-16(12-13-21(19,4-2)15-17)9-11-20(22)18-6-5-7-18/h16-19H,3-15H2,1-2H3
InChIKeyOVEHDUQNYNMQDL-UHFFFAOYSA-N
XLogP6.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one?
The IUPAC name of 1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one (CID 91336902) is 1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one.
What is the SMILES notation for 1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one?
The canonical SMILES for 1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one is CCC1CCC2CC(CCC(=O)C3CCC3)CCC1(CC)C2.
What is the InChIKey of 1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one?
The InChIKey is OVEHDUQNYNMQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-3-19-10-8-17-14-16(12-13-21(19,4-2)15-17)9-11-20(22)18-6-5-7-18/h16-19H,3-15H2,1-2H3.
What are the key properties of 1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one?
1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one has a molecular weight of 304.52 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-(6,7-diethyl-3-bicyclo[4.3.1]decanyl)propan-1-one is sourced from PubChem (CID 91336902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).